Structure Database (LMSD)
Common Name
Dracontioside B
Systematic Name
N-(2R-hydroxytetracosanoyl)-1-β-glucosyl-4R-hydroxy-8Z-octadecasphingenine
Synonyms
- GlcCer(t18:1(8Z)/24:0(2OH[R]))
- 1-O-glucopyranosyl-2-N-2'-hydroxytetracosanoyl-8-sphingenine
LM ID
LMSP05010041
Formula
Exact Mass
Calculate m/z
843.679949
Sum Composition
Abbrev Chains
GlcCer 18:1;O3/24:0;O
Status
Active
3D model of Dracontioside B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QZNIVVAKPLIDJX-BFCDFHHJSA-N
InChi (Click to copy)
InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,39-46,48,50-56H,3-26,28,30-38H2,1-2H3,(H,49,57)/b29-27-/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1
SMILES (Click to copy)
[C@@]([C@]([H])(O)[C@H](O)CCC/C=C\CCCCCCCCC)(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O)(CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Dracontium
(#174208)
Magnoliopsida
(#3398)
Qualitative on-line profiling of ceramides and cerebrosides by high performance liquid chromatography coupled with electrospray ionization ion trap tandem mass spectrometry: the case of Dracontium loretense.,
J Pharm Biomed Anal, 2011
J Pharm Biomed Anal, 2011
Pubmed ID:
21282027
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
1
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
920.22
Topological Polar Surface Area
191.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
11
logP
11.60
Molar Refractivity
243.49
Admin
Created at
-
Updated at
26th Jul 2021